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Materials Data on HfMg30BO31 by Materials Project

Mg30HfBO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.97–2.22 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.11–2.20 Å. In the third Mg site, Mg is bonded to one B and five O atoms to form a mixture of distorted corner and edge-sharing MgBO5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Mg–B bond length is 2.35 Å. There are a spread of Mg–O bond distances ranging from 2.00–2.23 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four MgBO5 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.10–2.20 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Mg–O bond distances ranging from 2.04–2.31 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra and edges with twelve MgBO5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. In the ninth Mg site, Mg is bonded to one B and five O atoms to form MgBO5 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with ten MgBO5 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. The Mg–B bond length is 2.23 Å. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the tenth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.18 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with ten MgBO5 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.03–2.30 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the thirteenth Mg site, Mg is bonded to one B and five O atoms to form a mixture of corner and edge-sharing MgBO5 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. The Mg–B bond length is 2.26 Å. There are a spread of Mg–O bond distances ranging from 2.05–2.22 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Mg–O bond distances ranging from 2.08–2.23 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.08–2.21 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four MgO6 octahedra and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Hf–O bond distances ranging from 2.03–2.14 Å. B is bonded to five Mg atoms to form BMg5 square pyramids that share corners with four OHfMg5 octahedra, corners with five OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are seventeen inequivalent O sites. In the first O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OMg6 octahedra, corners with two equivalent BMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OHfMg4 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent BMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OHfMg5 octahedra, a cornercorner with one BMg5 square pyramid, corners with four OHfMg4 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. In the fifth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OHfMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OHfMg4 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine OHfMg5 octahedra, an edgeedge with one BMg5 square pyramid, and edges with two OHfMg4 square pyramids. The corner-sharing octahedra tilt angles range from 2–9°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine OHfMg5 octahedra, and edges with three OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 2–9°. In the tenth O site, O is bonded to four Mg and one Hf atom to form OHfMg4 square pyramids that share corners with four OMg6 octahedra, a cornercorner with one BMg5 square pyramid, corners with four OMg5 square pyramids, and edges with eight OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the eleventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OHfMg4 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OHfMg4 square pyramids, edges with ten OHfMg5 octahedra, an edgeedge with one BMg5 square pyramid, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–4°. In the thirteenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourteenth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with four OHfMg5 octahedra, a cornercorner with one BMg5 square pyramid, corners with four OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with four OHfMg5 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OHfMg5 octahedra, and edges with two equivalent OHfMg4 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, an edgeedge with one BMg5 square pyramid, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–2°. In the seventeenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Sn by Materials Project

Hf3Sn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded to eight equivalent Hf and four equivalent Sn atoms to form distorted HfHf8Sn4 cuboctahedra that share corners with twelve equivalent HfHf8Sn4 cuboctahedra, edges with eight equivalent SnHf12 cuboctahedra, edges with sixteen equivalent HfHf8Sn4 cuboctahedra, faces with four equivalent SnHf12 cuboctahedra, and faces with fourteen equivalent HfHf8Sn4 cuboctahedra. All Hf–Hf bond lengths are 3.14 Å. All Hf–Sn bond lengths are 3.14 Å. Sn is bonded to twelve equivalent Hf atoms to form SnHf12 cuboctahedra that share corners with twelve equivalent SnHf12 cuboctahedra, edges with twenty-four equivalent HfHf8Sn4 cuboctahedra, faces with six equivalent SnHf12 cuboctahedra, and faces with twelve equivalent HfHf8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSc3Si8 by Materials Project

Sc3HfSi8 is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–2.92 Å. In the second Sc site, Sc is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Sc–Si bond distances ranging from 2.73–2.95 Å. In the third Sc site, Sc is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Sc–Si bond distances ranging from 2.71–2.93 Å. Hf is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Hf–Si bond distances ranging from 2.72–2.98 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Sc and two equivalent Si atoms. Both Si–Si bond lengths are 2.38 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Hf, and two equivalent Si atoms. Both Si–Si bond lengths are 2.42 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to two equivalent Sc, four equivalent Hf, and two equivalent Si atoms. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Sc and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to two equivalent Sc, two equivalent Hf, and four equivalent Si atoms. All Si–Si bond lengths are 2.62 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Sc and four equivalent Si atoms. All Si–Si bond lengths are 2.62 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to two equivalent Sc, two equivalent Hf, and four equivalent Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to four Sc and four equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfGeRh by Materials Project

HfRhGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Rh and five Ge atoms. There are two shorter (2.94 Å) and four longer (3.13 Å) Hf–Rh bond lengths. There are four shorter (2.79 Å) and one longer (2.80 Å) Hf–Ge bond lengths. Rh is bonded in a 12-coordinate geometry to six equivalent Hf, two equivalent Rh, and four Ge atoms. Both Rh–Rh bond lengths are 2.86 Å. There are two shorter (2.54 Å) and two longer (2.56 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Rh atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSnRh by Materials Project

HfRhSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are four shorter (2.90 Å) and one longer (2.94 Å) Hf–Rh bond lengths. There are two shorter (3.07 Å) and four longer (3.16 Å) Hf–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.69 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.74 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Hf and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfCuGe2 by Materials Project

HfCuGe2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Hf is bonded to four equivalent Cu and eight Ge atoms to form distorted HfCu4Ge8 cuboctahedra that share corners with four equivalent HfCu4Ge8 cuboctahedra, edges with eight equivalent HfCu4Ge8 cuboctahedra, edges with eight equivalent CuHf4Cu4Ge4 cuboctahedra, faces with four equivalent HfCu4Ge8 cuboctahedra, and faces with four equivalent CuHf4Cu4Ge4 cuboctahedra. All Hf–Cu bond lengths are 3.06 Å. There are four shorter (2.79 Å) and four longer (2.88 Å) Hf–Ge bond lengths. Cu is bonded to four equivalent Hf, four equivalent Cu, and four equivalent Ge atoms to form distorted CuHf4Cu4Ge4 cuboctahedra that share corners with four equivalent CuHf4Cu4Ge4 cuboctahedra, edges with eight equivalent HfCu4Ge8 cuboctahedra, faces with four equivalent HfCu4Ge8 cuboctahedra, and faces with eight equivalent CuHf4Cu4Ge4 cuboctahedra. All Cu–Cu bond lengths are 2.68 Å. All Cu–Ge bond lengths are 2.49 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Hf and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.68 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Hf and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfGaNi by Materials Project

HfNiGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to five Ni and six equivalent Ga atoms. There are four shorter (2.70 Å) and one longer (2.75 Å) Hf–Ni bond lengths. There are two shorter (2.87 Å) and four longer (2.96 Å) Hf–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Ga atoms. All Ni–Ga bond lengths are 2.47 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Ga atoms. All Ni–Ga bond lengths are 2.57 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Hf and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfGeOs by Materials Project

HfOsGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Os and five Ge atoms. There are two shorter (2.96 Å) and four longer (3.10 Å) Hf–Os bond lengths. There are four shorter (2.78 Å) and one longer (2.81 Å) Hf–Ge bond lengths. Os is bonded in a 12-coordinate geometry to six equivalent Hf, two equivalent Os, and four Ge atoms. Both Os–Os bond lengths are 2.87 Å. There are two shorter (2.53 Å) and two longer (2.59 Å) Os–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Os atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KHfMg30O31 by Materials Project

KMg30HfO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. K is bonded to six O atoms to form KO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of K–O bond distances ranging from 2.36–2.38 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent KO6 octahedra, corners with two equivalent HfO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.95–2.19 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.95–2.23 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent KO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 1.96–2.21 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.12 Å) and two longer (2.19 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.14–2.16 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, an edgeedge with one HfO6 octahedra, edges with seven MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Mg–O bond distances ranging from 2.13–2.22 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.15–2.18 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, an edgeedge with one KO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Mg–O bond distances ranging from 2.15–2.20 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Mg–O bond distances ranging from 2.10–2.22 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one KO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Mg–O bond distances ranging from 2.14–2.19 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Mg–O bond distances ranging from 2.11–2.22 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one KO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.15–2.19 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, an edgeedge with one HfO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 2.13–2.22 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one KO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.15–2.19 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.21 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Hf–O bond distances ranging from 2.09–2.17 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to one K and five Mg atoms to form a mixture of edge and corner-sharing OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O site, O is bonded to one K and five Mg atoms to form OKMg5 octahedra that share corners with six OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OKMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the tenth O site, O is bonded to one K and five Mg atoms to form OKMg5 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the eleventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the thirteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourteenth O site, O is bonded to one K and five Mg atoms to form OKMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form a mixture of edge and corner-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OKMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventeenth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfAsRu by Materials Project

HfRuAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Ru and five As atoms. There are two shorter (2.96 Å) and four longer (3.10 Å) Hf–Ru bond lengths. There are one shorter (2.76 Å) and four longer (2.79 Å) Hf–As bond lengths. Ru is bonded to six equivalent Hf, two equivalent Ru, and four As atoms to form a mixture of distorted corner, edge, and face-sharing RuHf6As4Ru2 cuboctahedra. Both Ru–Ru bond lengths are 2.81 Å. There are two shorter (2.54 Å) and two longer (2.55 Å) Ru–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Ru atoms. In the second As site, As is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf4AgPd by Materials Project

Hf2PdAgHf2 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one AgHf2 sheet oriented in the (0, 0, 1) direction and one Hf2Pd sheet oriented in the (0, 0, 1) direction. In the AgHf2 sheet, Hf is bonded in a 12-coordinate geometry to four equivalent Ag atoms. All Hf–Ag bond lengths are 3.02 Å. Ag is bonded in a distorted body-centered cubic geometry to eight equivalent Hf atoms. In the Hf2Pd sheet, Hf is bonded in a 4-coordinate geometry to four equivalent Pd atoms. All Hf–Pd bond lengths are 2.90 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiHfMg30O31 by Materials Project

LiMg30HfO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Li–O bond distances ranging from 2.19–2.22 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with two equivalent LiO6 octahedra, corners with two equivalent HfO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.09–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.07–2.17 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.16 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mg–O bond lengths. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.09–2.13 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one HfO6 octahedra, edges with seven MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Mg–O bond distances ranging from 2.06–2.23 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, an edgeedge with one LiO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.09–2.17 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mg–O bond distances ranging from 2.10–2.17 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.09–2.20 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with five MgO5 square pyramids, an edgeedge with one HfO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.12–2.18 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one HfO6 octahedra, edges with nine MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Hf–O bond distances ranging from 2.10–2.19 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded to one Li and five Mg atoms to form a mixture of corner and edge-sharing OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O site, O is bonded to five Mg and one Hf atom to form a mixture of corner and edge-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O site, O is bonded to one Li and five Mg atoms to form OLiMg5 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the tenth O site, O is bonded to one Li and five Mg atoms to form OLiMg5 octahedra that share corners with six OHfMg5 octahedra and edges with eleven OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eleventh O site, O is bonded to five Mg and one Hf atom to form OHfMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the thirteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourteenth O site, O is bonded to one Li and five Mg atoms to form OLiMg5 octahedra that share corners with six OHfMg5 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifteenth O site, O is bonded to five Mg and one Hf atom to form a mixture of corner and edge-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the seventeenth O site, O is bonded to six Mg atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSO6 by Materials Project

HfSO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Hf–O bond distances ranging from 2.12–2.16 Å. S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.47 Å) and three longer (1.48 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Hf and one O atom. The O–O bond length is 1.53 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Hf and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfAlPt by Materials Project

HfPtAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to five Pt and six equivalent Al atoms. There are one shorter (2.84 Å) and four longer (2.85 Å) Hf–Pt bond lengths. There are two shorter (3.01 Å) and four longer (3.16 Å) Hf–Al bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Al atoms. All Pt–Al bond lengths are 2.61 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Al atoms. All Pt–Al bond lengths are 2.61 Å. Al is bonded in a 4-coordinate geometry to six equivalent Hf and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Sb3Pd by Materials Project

Hf2PdSb3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to two equivalent Pd and seven Sb atoms. Both Hf–Pd bond lengths are 2.99 Å. There are a spread of Hf–Sb bond distances ranging from 2.98–3.07 Å. Pd is bonded to four equivalent Hf and four equivalent Sb atoms to form distorted PdHf4Sb4 hexagonal bipyramids that share corners with four equivalent PdHf4Sb4 hexagonal bipyramids, edges with four equivalent SbHf4Pd4 hexagonal bipyramids, and faces with four equivalent PdHf4Sb4 hexagonal bipyramids. All Pd–Sb bond lengths are 2.79 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 5-coordinate geometry to five equivalent Hf atoms. In the second Sb site, Sb is bonded to four equivalent Hf and four equivalent Pd atoms to form distorted SbHf4Pd4 hexagonal bipyramids that share corners with four equivalent SbHf4Pd4 hexagonal bipyramids, edges with four equivalent PdHf4Sb4 hexagonal bipyramids, and faces with four equivalent SbHf4Pd4 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmHf by Materials Project

SmHf crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded to six equivalent Sm and six equivalent Hf atoms to form SmSm6Hf6 cuboctahedra that share corners with eighteen equivalent SmSm6Hf6 cuboctahedra, edges with six equivalent SmSm6Hf6 cuboctahedra, edges with twelve equivalent HfSm6Hf6 cuboctahedra, faces with eight equivalent SmSm6Hf6 cuboctahedra, and faces with twelve equivalent HfSm6Hf6 cuboctahedra. All Sm–Sm bond lengths are 3.38 Å. All Sm–Hf bond lengths are 3.37 Å. Hf is bonded to six equivalent Sm and six equivalent Hf atoms to form HfSm6Hf6 cuboctahedra that share corners with eighteen equivalent HfSm6Hf6 cuboctahedra, edges with six equivalent HfSm6Hf6 cuboctahedra, edges with twelve equivalent SmSm6Hf6 cuboctahedra, faces with eight equivalent HfSm6Hf6 cuboctahedra, and faces with twelve equivalent SmSm6Hf6 cuboctahedra. All Hf–Hf bond lengths are 3.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf6Al16Co7 by Materials Project

Hf6Co7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Co and eight Al atoms. All Hf–Co bond lengths are 3.08 Å. There are four shorter (2.81 Å) and four longer (3.04 Å) Hf–Al bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Hf and eight Al atoms to form a mixture of distorted face and corner-sharing CoHf4Al8 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.65 Å) Co–Al bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Co–Al bond lengths are 2.46 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Hf, three equivalent Co, and three equivalent Al atoms. All Al–Al bond lengths are 2.72 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to three equivalent Hf, four Co, and six Al atoms. All Al–Al bond lengths are 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfV2 by Materials Project

HfV2 is Cubic Laves structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf and twelve equivalent V atoms. All Hf–Hf bond lengths are 3.17 Å. There are four shorter (2.98 Å) and eight longer (3.07 Å) Hf–V bond lengths. V is bonded to six equivalent Hf and six equivalent V atoms to form a mixture of corner, edge, and face-sharing VHf6V6 cuboctahedra. There are four shorter (2.57 Å) and two longer (2.63 Å) V–V bond lengths.

36 MATERIALS SCIENCE↗